(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

C14H22O2 — CID 58067902

IUPAC(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)=C[C@@H]1CC[C@@H](C)[C@H]2C(O)CC(=O)C21
InChIInChI=1S/C14H22O2/c1-8(2)6-10-5-4-9(3)13-11(15)7-12(16)14(10)13/h6,9-11,13-15H,4-5,7H2,1-3H3/t9-,10+,11?,13+,14?/m1/s1
InChIKeySSWIZFVWZDEXER-CAWRJERWSA-N
MW222.33 g/mol
LogP2.56
Rot. Bonds1

About (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (PubChem CID 58067902) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.

Molecular Properties

Compound Name(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
PubChem CID58067902
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)=C[C@@H]1CC[C@@H](C)[C@H]2C(O)CC(=O)C21
InChIInChI=1S/C14H22O2/c1-8(2)6-10-5-4-9(3)13-11(15)7-12(16)14(10)13/h6,9-11,13-15H,4-5,7H2,1-3H3/t9-,10+,11?,13+,14?/m1/s1
InChIKeySSWIZFVWZDEXER-CAWRJERWSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The IUPAC name of (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (CID 58067902) is (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.
What is the SMILES notation for (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The canonical SMILES for (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is CC(C)=C[C@@H]1CC[C@@H](C)[C@H]2C(O)CC(=O)C21.
What is the InChIKey of (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The InChIKey is SSWIZFVWZDEXER-CAWRJERWSA-N. The full InChI is InChI=1S/C14H22O2/c1-8(2)6-10-5-4-9(3)13-11(15)7-12(16)14(10)13/h6,9-11,13-15H,4-5,7H2,1-3H3/t9-,10+,11?,13+,14?/m1/s1.
What are the key properties of (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is sourced from PubChem (CID 58067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).